ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C20H38N2O7Si — CID 134918397

IUPACethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCC
InChIInChI=1S/C20H38N2O7Si/c1-10-25-17(23)21-16-15-14(28-20(6,7)29-15)13(22(16)18(24)26-11-2)12-27-30(8,9)19(3,4)5/h13-16H,10-12H2,1-9H3,(H,21,23)/t13-,14+,15+,16+/m1/s1
InChIKeyRFWHNTHYZOSZDG-UGUYLWEFSA-N
MW446.62 g/mol
LogP3.44
Rot. Bonds6

About ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 134918397) has the molecular formula C20H38N2O7Si and a molecular weight of 446.62 g/mol. Its IUPAC name is ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID134918397
Molecular FormulaC20H38N2O7Si
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Nameethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCC
InChIInChI=1S/C20H38N2O7Si/c1-10-25-17(23)21-16-15-14(28-20(6,7)29-15)13(22(16)18(24)26-11-2)12-27-30(8,9)19(3,4)5/h13-16H,10-12H2,1-9H3,(H,21,23)/t13-,14+,15+,16+/m1/s1
InChIKeyRFWHNTHYZOSZDG-UGUYLWEFSA-N
XLogP3.44
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

Ethyl 4-(ethoxycarbonylamino)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 53937505
tert-butyl (3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11079610
ethyl (3aR,4S,6R,6aS)-6-(acetyloxymethyl)-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21771799
ethyl (3aS,4S,6R,6aR)-6-(acetyloxymethyl)-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21771806
tert-butyl N-[2-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]ethyl]carbamate
CID 24813000
tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate
CID 24813001
tert-butyl N-[N'-[2-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 24813126
tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 24813127

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 134918397) is ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCOC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCC.
What is the InChIKey of ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is RFWHNTHYZOSZDG-UGUYLWEFSA-N. The full InChI is InChI=1S/C20H38N2O7Si/c1-10-25-17(23)21-16-15-14(28-20(6,7)29-15)13(22(16)18(24)26-11-2)12-27-30(8,9)19(3,4)5/h13-16H,10-12H2,1-9H3,(H,21,23)/t13-,14+,15+,16+/m1/s1.
What are the key properties of ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 446.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 134918397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).